Over the past few decades, the number of available structural bioinformatics pipelines,
libraries, plugins, web resources and software has increased exponentially and become …

Despite tremendous successes in the field of antibiotic discovery seen in the previous
century, infectious diseases have remained a leading cause of death. More specifically …

AmberTools | Journal of Chemical Information and Modeling Recently Viewedclose modal ACS
ACS Publications C&EN CAS Find my institution Log In ACS Publications. Most Trusted. Most …

Molecular dynamics (MD) simulation techniques are widely used for various natural science
applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab …

Structure prediction for proteins lacking homologous templates in the Protein Data Bank
(PDB) remains a significant unsolved problem. We developed a protocol, CI-TASSER, to …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Ionic liquids (ILs) offer a wide range of promising applications because of their much
enhanced properties. However, further development of such materials depends on the …

Deep learning has transformed protein structure modeling. Here we relate AlphaFold and
RoseTTAFold to classical physically based approaches to protein structure prediction, and …

Most biomolecular modeling energy functions for structure prediction, sequence design, and
molecular docking have been parametrized using existing macromolecular structural data; …

Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …